2-[3-(3-fluorophenyl)-5-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide

C21H17FN4O2S2 — CID 143238515

IUPAC2-[3-(3-fluorophenyl)-5-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide
SMILESCc1cccc(-c2csc3nc(SCC(=O)NN)n(-c4cccc(F)c4)c(=O)c23)c1
InChIInChI=1S/C21H17FN4O2S2/c1-12-4-2-5-13(8-12)16-10-29-19-18(16)20(28)26(15-7-3-6-14(22)9-15)21(24-19)30-11-17(27)25-23/h2-10H,11,23H2,1H3,(H,25,27)
InChIKeyMQDLNNDYYJBHBR-UHFFFAOYSA-N
MW440.53 g/mol
LogP3.64
Rot. Bonds5

About 2-[3-(3-fluorophenyl)-5-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide

2-[3-(3-fluorophenyl)-5-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide (PubChem CID 143238515) has the molecular formula C21H17FN4O2S2 and a molecular weight of 440.53 g/mol. Its IUPAC name is 2-[3-(3-fluorophenyl)-5-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide.

Molecular Properties

Compound Name2-[3-(3-fluorophenyl)-5-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide
PubChem CID143238515
Molecular FormulaC21H17FN4O2S2
Molecular Weight440.53 g/mol
Exact Mass440.08
IUPAC Name2-[3-(3-fluorophenyl)-5-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide
SMILESCc1cccc(-c2csc3nc(SCC(=O)NN)n(-c4cccc(F)c4)c(=O)c23)c1
InChIInChI=1S/C21H17FN4O2S2/c1-12-4-2-5-13(8-12)16-10-29-19-18(16)20(28)26(15-7-3-6-14(22)9-15)21(24-19)30-11-17(27)25-23/h2-10H,11,23H2,1H3,(H,25,27)
InChIKeyMQDLNNDYYJBHBR-UHFFFAOYSA-N
XLogP3.64
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3,5-bis(3-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide
CID 87930171
N-(3,4-dimethylphenyl)-2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2383702
2-[3-(4-fluorophenyl)-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid
CID 91065348
2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one
CID 2383686
2-[5-(4-chlorophenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2382640
2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,5-difluorophenyl)acetamide
CID 4026422
N-methyl-2-(4-oxo-3-phenyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 7743776
2-[5-(2-fluorophenyl)-3-(3-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid
CID 90977164
2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylacetamide
CID 3332160
2-[5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1304000
N-carbamoyl-2-(4-oxo-3-phenyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2500326
2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid
CID 91265517

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-fluorophenyl)-5-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide?
The IUPAC name of 2-[3-(3-fluorophenyl)-5-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide (CID 143238515) is 2-[3-(3-fluorophenyl)-5-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide.
What is the SMILES notation for 2-[3-(3-fluorophenyl)-5-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide?
The canonical SMILES for 2-[3-(3-fluorophenyl)-5-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide is Cc1cccc(-c2csc3nc(SCC(=O)NN)n(-c4cccc(F)c4)c(=O)c23)c1.
What is the InChIKey of 2-[3-(3-fluorophenyl)-5-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide?
The InChIKey is MQDLNNDYYJBHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O2S2/c1-12-4-2-5-13(8-12)16-10-29-19-18(16)20(28)26(15-7-3-6-14(22)9-15)21(24-19)30-11-17(27)25-23/h2-10H,11,23H2,1H3,(H,25,27).
What are the key properties of 2-[3-(3-fluorophenyl)-5-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide?
2-[3-(3-fluorophenyl)-5-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide has a molecular weight of 440.53 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-fluorophenyl)-5-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide is sourced from PubChem (CID 143238515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).